FMO DATABASE

FMODB ID: MN25Z

Calculation Name: 2ERJ-D-Xray372

Preferred Name: Interleukin-2 receptor alpha chain

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 2ERJ

Chain ID: D

ChEMBL ID: CHEMBL1778

UniProt ID: P01589

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1201512.770399
FMO2-HF: Nuclear repulsion	1147911.066559
FMO2-HF: Total energy	-53601.70384
FMO2-MP2: Total energy	-53756.705588

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(D:3:THR)

Summations of interaction energy for fragment #1(D:3:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.936	1.149	0.469	-3.03	-3.524	-0.003

Interaction energy analysis for fragmet #1(D:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : 0.048

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	5	SER	0	0.024	0.012	3.156	-4.326	-1.470	0.062	-1.449	-1.470	0.004
4	D	6	SER	0	0.058	0.023	2.767	-3.078	-1.027	0.398	-1.008	-1.441	-0.009
5	D	7	THR	0	0.021	0.013	3.427	0.908	2.086	0.009	-0.573	-0.613	0.002
6	D	8	LYS	1	0.929	0.967	5.737	1.045	1.045	0.000	0.000	0.000	0.000
7	D	9	LYS	1	0.782	0.871	7.393	1.116	1.116	0.000	0.000	0.000	0.000
8	D	10	THR	0	0.018	-0.006	7.696	0.304	0.304	0.000	0.000	0.000	0.000
9	D	11	GLN	0	-0.023	-0.021	9.900	0.156	0.156	0.000	0.000	0.000	0.000
10	D	12	LEU	0	0.024	0.019	11.855	0.104	0.104	0.000	0.000	0.000	0.000
11	D	13	GLN	0	0.023	0.010	12.196	0.002	0.002	0.000	0.000	0.000	0.000
12	D	14	LEU	0	-0.003	0.000	12.667	0.068	0.068	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.912	-0.959	15.910	-0.212	-0.212	0.000	0.000	0.000	0.000
14	D	16	HIS	0	-0.039	-0.033	17.680	0.035	0.035	0.000	0.000	0.000	0.000
15	D	17	LEU	0	0.035	0.027	18.905	0.029	0.029	0.000	0.000	0.000	0.000
16	D	18	LEU	0	-0.028	-0.013	20.040	0.029	0.029	0.000	0.000	0.000	0.000
17	D	19	LEU	0	-0.004	-0.002	21.497	0.027	0.027	0.000	0.000	0.000	0.000
18	D	20	ASP	-1	-0.858	-0.929	23.556	-0.167	-0.167	0.000	0.000	0.000	0.000
19	D	21	LEU	0	-0.042	-0.028	23.044	0.020	0.020	0.000	0.000	0.000	0.000
20	D	22	GLN	0	0.012	-0.005	25.238	0.015	0.015	0.000	0.000	0.000	0.000
21	D	23	MET	0	-0.022	0.002	27.769	0.012	0.012	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.011	0.002	28.480	0.012	0.012	0.000	0.000	0.000	0.000
23	D	25	LEU	0	-0.006	0.008	30.125	0.009	0.009	0.000	0.000	0.000	0.000
24	D	26	ASN	0	-0.034	-0.033	30.707	0.014	0.014	0.000	0.000	0.000	0.000
25	D	27	GLY	0	0.012	0.020	33.582	0.007	0.007	0.000	0.000	0.000	0.000
26	D	28	ILE	0	-0.060	-0.030	34.663	0.007	0.007	0.000	0.000	0.000	0.000
27	D	29	ASN	0	0.009	0.005	35.646	0.006	0.006	0.000	0.000	0.000	0.000
28	D	30	ASN	0	-0.011	-0.014	37.536	0.006	0.006	0.000	0.000	0.000	0.000
29	D	31	TYR	0	0.032	-0.003	40.064	0.001	0.001	0.000	0.000	0.000	0.000
30	D	32	LYS	1	0.915	0.970	42.716	0.047	0.047	0.000	0.000	0.000	0.000
31	D	33	ASN	0	0.025	0.004	39.841	0.001	0.001	0.000	0.000	0.000	0.000
32	D	34	PRO	0	-0.012	-0.011	42.955	0.000	0.000	0.000	0.000	0.000	0.000
33	D	35	LYS	1	0.855	0.920	43.570	0.059	0.059	0.000	0.000	0.000	0.000
34	D	36	LEU	0	0.042	0.032	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	37	THR	0	0.012	-0.009	42.363	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	38	ARG	1	0.942	0.976	44.864	0.045	0.045	0.000	0.000	0.000	0.000
37	D	39	MET	0	0.015	0.051	39.246	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	40	LEU	0	0.004	0.004	38.833	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	41	THR	0	-0.087	-0.049	41.146	0.002	0.002	0.000	0.000	0.000	0.000
40	D	42	PHE	0	-0.042	-0.023	39.342	0.001	0.001	0.000	0.000	0.000	0.000
41	D	43	LYS	1	0.903	0.955	38.235	0.057	0.057	0.000	0.000	0.000	0.000
42	D	44	PHE	0	0.029	0.024	32.859	0.001	0.001	0.000	0.000	0.000	0.000
43	D	45	TYR	0	0.005	-0.009	32.693	0.004	0.004	0.000	0.000	0.000	0.000
44	D	46	MET	0	0.009	0.013	29.800	-0.011	-0.011	0.000	0.000	0.000	0.000
45	D	47	PRO	0	0.021	0.012	25.319	0.005	0.005	0.000	0.000	0.000	0.000
46	D	48	LYS	1	0.744	0.853	27.748	0.081	0.081	0.000	0.000	0.000	0.000
47	D	49	LYS	1	0.783	0.872	23.898	0.107	0.107	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.011	-0.005	22.026	-0.004	-0.004	0.000	0.000	0.000	0.000
49	D	51	THR	0	-0.059	-0.045	19.202	0.013	0.013	0.000	0.000	0.000	0.000
50	D	52	GLU	-1	-0.769	-0.865	14.698	-0.240	-0.240	0.000	0.000	0.000	0.000
51	D	53	LEU	0	0.026	0.003	11.336	0.029	0.029	0.000	0.000	0.000	0.000
52	D	54	LYS	1	0.930	0.975	15.520	0.217	0.217	0.000	0.000	0.000	0.000
53	D	55	HIS	0	0.022	0.003	17.910	0.009	0.009	0.000	0.000	0.000	0.000
54	D	56	LEU	0	0.001	0.002	17.125	0.021	0.021	0.000	0.000	0.000	0.000
55	D	57	GLN	0	-0.004	0.018	20.878	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	58	CYS	0	-0.025	0.003	23.505	0.009	0.009	0.000	0.000	0.000	0.000
57	D	59	LEU	0	-0.048	-0.012	22.416	0.009	0.009	0.000	0.000	0.000	0.000
58	D	60	GLU	-1	-0.794	-0.900	22.840	-0.177	-0.177	0.000	0.000	0.000	0.000
59	D	61	GLU	-1	-0.842	-0.893	25.418	-0.119	-0.119	0.000	0.000	0.000	0.000
60	D	62	GLU	-1	-0.803	-0.906	28.543	-0.089	-0.089	0.000	0.000	0.000	0.000
61	D	63	LEU	0	-0.037	-0.020	25.100	0.005	0.005	0.000	0.000	0.000	0.000
62	D	64	LYS	1	0.810	0.890	29.575	0.086	0.086	0.000	0.000	0.000	0.000
63	D	65	PRO	0	0.036	0.019	32.819	0.004	0.004	0.000	0.000	0.000	0.000
64	D	66	LEU	0	0.003	0.002	29.001	0.005	0.005	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.808	-0.922	32.897	-0.093	-0.093	0.000	0.000	0.000	0.000
66	D	68	GLU	-1	-0.848	-0.887	34.202	-0.071	-0.071	0.000	0.000	0.000	0.000
67	D	69	VAL	0	-0.001	-0.001	35.397	0.005	0.005	0.000	0.000	0.000	0.000
68	D	70	LEU	0	0.034	0.017	31.876	0.004	0.004	0.000	0.000	0.000	0.000
69	D	71	ASN	0	-0.098	-0.073	36.554	0.006	0.006	0.000	0.000	0.000	0.000
70	D	72	LEU	0	-0.021	0.006	39.285	0.004	0.004	0.000	0.000	0.000	0.000
71	D	73	ALA	0	0.032	0.016	38.079	0.004	0.004	0.000	0.000	0.000	0.000
72	D	74	GLN	0	-0.006	0.004	39.253	0.001	0.001	0.000	0.000	0.000	0.000
73	D	75	SER	0	-0.044	-0.040	40.551	0.005	0.005	0.000	0.000	0.000	0.000
74	D	76	LYS	1	0.974	0.962	41.624	0.042	0.042	0.000	0.000	0.000	0.000
75	D	77	ASN	0	-0.040	-0.013	42.463	0.002	0.002	0.000	0.000	0.000	0.000
76	D	78	PHE	0	0.042	0.018	33.623	0.001	0.001	0.000	0.000	0.000	0.000
77	D	79	HIS	0	-0.050	-0.013	36.963	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	80	LEU	0	0.030	0.033	31.836	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	81	ARG	1	0.810	0.864	34.598	0.083	0.083	0.000	0.000	0.000	0.000
80	D	82	PRO	0	0.020	0.025	33.337	-0.006	-0.006	0.000	0.000	0.000	0.000
81	D	83	ARG	1	0.971	0.997	31.821	0.073	0.073	0.000	0.000	0.000	0.000
82	D	84	ASP	-1	-0.776	-0.842	30.239	-0.104	-0.104	0.000	0.000	0.000	0.000
83	D	85	LEU	0	0.016	0.028	27.105	-0.009	-0.009	0.000	0.000	0.000	0.000
84	D	86	ILE	0	0.035	0.005	26.996	-0.013	-0.013	0.000	0.000	0.000	0.000
85	D	87	SER	0	-0.046	-0.041	26.831	-0.011	-0.011	0.000	0.000	0.000	0.000
86	D	88	ASN	0	-0.018	-0.020	23.788	-0.022	-0.022	0.000	0.000	0.000	0.000
87	D	89	ILE	0	0.039	0.018	22.417	-0.020	-0.020	0.000	0.000	0.000	0.000
88	D	90	ASN	0	0.007	-0.002	22.235	-0.022	-0.022	0.000	0.000	0.000	0.000
89	D	91	VAL	0	-0.017	-0.009	20.688	-0.013	-0.013	0.000	0.000	0.000	0.000
90	D	92	ILE	0	-0.021	0.001	17.250	-0.034	-0.034	0.000	0.000	0.000	0.000
91	D	93	VAL	0	-0.005	-0.015	17.356	-0.045	-0.045	0.000	0.000	0.000	0.000
92	D	94	LEU	0	-0.023	-0.016	18.362	-0.018	-0.018	0.000	0.000	0.000	0.000
93	D	95	GLU	-1	-0.833	-0.880	12.308	-0.649	-0.649	0.000	0.000	0.000	0.000
94	D	96	LEU	0	-0.028	-0.016	12.867	-0.048	-0.048	0.000	0.000	0.000	0.000
95	D	97	LYS	1	0.742	0.857	14.036	0.172	0.172	0.000	0.000	0.000	0.000
96	D	98	GLY	0	0.013	0.020	14.004	0.007	0.007	0.000	0.000	0.000	0.000
97	D	99	SER	0	0.008	-0.021	14.715	0.025	0.025	0.000	0.000	0.000	0.000
98	D	100	GLU	-1	-0.965	-0.978	15.590	-0.192	-0.192	0.000	0.000	0.000	0.000
99	D	101	THR	0	-0.054	-0.018	18.249	0.018	0.018	0.000	0.000	0.000	0.000
100	D	102	THR	0	0.034	0.002	20.985	0.013	0.013	0.000	0.000	0.000	0.000
101	D	103	PHE	0	-0.048	-0.019	20.971	0.010	0.010	0.000	0.000	0.000	0.000
102	D	104	MET	0	0.024	0.007	22.959	0.000	0.000	0.000	0.000	0.000	0.000
103	D	106	GLU	-1	-0.799	-0.876	26.515	-0.090	-0.090	0.000	0.000	0.000	0.000
104	D	107	TYR	0	0.005	-0.027	28.222	-0.007	-0.007	0.000	0.000	0.000	0.000
105	D	108	ALA	0	-0.024	-0.023	30.865	0.005	0.005	0.000	0.000	0.000	0.000
106	D	109	ASP	-1	-0.867	-0.928	32.792	-0.069	-0.069	0.000	0.000	0.000	0.000
107	D	110	GLU	-1	-0.956	-0.966	35.765	-0.056	-0.056	0.000	0.000	0.000	0.000
108	D	111	THR	0	-0.072	-0.026	35.356	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.017	0.008	33.863	0.003	0.003	0.000	0.000	0.000	0.000
110	D	113	THR	0	-0.027	-0.047	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	114	ILE	0	0.031	0.002	33.806	-0.004	-0.004	0.000	0.000	0.000	0.000
112	D	115	VAL	0	-0.002	0.003	32.871	-0.007	-0.007	0.000	0.000	0.000	0.000
113	D	116	GLU	-1	-0.813	-0.876	32.185	-0.077	-0.077	0.000	0.000	0.000	0.000
114	D	117	PHE	0	0.050	0.018	28.529	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	118	LEU	0	0.000	-0.005	28.412	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	119	ASN	0	0.037	0.011	27.260	-0.014	-0.014	0.000	0.000	0.000	0.000
117	D	120	ARG	1	0.880	0.960	22.948	0.141	0.141	0.000	0.000	0.000	0.000
118	D	121	TRP	0	0.027	0.010	21.833	-0.018	-0.018	0.000	0.000	0.000	0.000
119	D	122	ILE	0	-0.023	-0.002	22.457	-0.021	-0.021	0.000	0.000	0.000	0.000
120	D	123	THR	0	-0.015	-0.024	22.373	-0.011	-0.011	0.000	0.000	0.000	0.000
121	D	124	PHE	0	-0.049	-0.014	17.682	-0.007	-0.007	0.000	0.000	0.000	0.000
122	D	125	ALA	0	0.056	0.038	17.970	-0.024	-0.024	0.000	0.000	0.000	0.000
123	D	126	GLN	0	0.007	-0.008	17.367	-0.027	-0.027	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.052	-0.027	18.138	-0.006	-0.006	0.000	0.000	0.000	0.000
125	D	128	ILE	0	0.054	0.042	12.738	-0.012	-0.012	0.000	0.000	0.000	0.000
126	D	129	ILE	0	0.017	0.007	13.472	-0.054	-0.054	0.000	0.000	0.000	0.000
127	D	130	SER	0	-0.093	-0.060	13.819	0.000	0.000	0.000	0.000	0.000	0.000
128	D	131	THR	0	-0.054	-0.034	12.321	0.022	0.022	0.000	0.000	0.000	0.000
129	D	132	LEU	0	-0.012	0.001	8.538	-0.029	-0.029	0.000	0.000	0.000	0.000
130	D	133	THR	0	-0.060	-0.018	8.916	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:THR)